4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline

C14H11Br2FN2O2 — CID 82962929

IUPAC4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C14H11Br2FN2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyQQXXRCXQOCEFQJ-UHFFFAOYSA-N
MW418.06 g/mol
LogP5.43
Rot. Bonds4

About 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline

4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline (PubChem CID 82962929) has the molecular formula C14H11Br2FN2O2 and a molecular weight of 418.06 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
PubChem CID82962929
Molecular FormulaC14H11Br2FN2O2
Molecular Weight418.06 g/mol
Exact Mass415.92
IUPAC Name4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1F
InChIInChI=1S/C14H11Br2FN2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyQQXXRCXQOCEFQJ-UHFFFAOYSA-N
XLogP5.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.06
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
N-[1-(4-bromo-2-fluorophenyl)ethyl]naphthalen-2-amine
CID 82964453
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline
CID 82964279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline (CID 82962929) is 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline?
The InChIKey is QQXXRCXQOCEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2O2/c1-8(11-4-2-9(15)6-13(11)17)18-10-3-5-12(16)14(7-10)19(20)21/h2-8,18H,1H3.
What are the key properties of 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline?
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline has a molecular weight of 418.06 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 82962929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).